3-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-ol

C12H19F3N2O3 — CID 116732875

IUPAC3-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-ol
SMILESCCOC(c1noc(C(C)C(O)C(F)(F)F)n1)C(C)C
InChIInChI=1S/C12H19F3N2O3/c1-5-19-8(6(2)3)10-16-11(20-17-10)7(4)9(18)12(13,14)15/h6-9,18H,5H2,1-4H3
InChIKeyADIHKZWEILYCMA-UHFFFAOYSA-N
MW296.29 g/mol
LogP2.83
Rot. Bonds6

About 3-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-ol

3-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-ol (PubChem CID 116732875) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 3-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-ol.

Molecular Properties

Compound Name3-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-ol
PubChem CID116732875
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name3-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-ol
SMILESCCOC(c1noc(C(C)C(O)C(F)(F)F)n1)C(C)C
InChIInChI=1S/C12H19F3N2O3/c1-5-19-8(6(2)3)10-16-11(20-17-10)7(4)9(18)12(13,14)15/h6-9,18H,5H2,1-4H3
InChIKeyADIHKZWEILYCMA-UHFFFAOYSA-N
XLogP2.83
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-ol?
The IUPAC name of 3-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-ol (CID 116732875) is 3-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-ol.
What is the SMILES notation for 3-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-ol?
The canonical SMILES for 3-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-ol is CCOC(c1noc(C(C)C(O)C(F)(F)F)n1)C(C)C.
What is the InChIKey of 3-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-ol?
The InChIKey is ADIHKZWEILYCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-5-19-8(6(2)3)10-16-11(20-17-10)7(4)9(18)12(13,14)15/h6-9,18H,5H2,1-4H3.
What are the key properties of 3-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-ol?
3-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-ol has a molecular weight of 296.29 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-ol is sourced from PubChem (CID 116732875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).